N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide

C18H25F3N4O2 — CID 46692364

About N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide

N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide (PubChem CID 46692364) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide
• PubChem CID: 46692364
• Molecular Formula: C18H25F3N4O2
• Molecular Weight: 386.42 g/mol
• Exact Mass: 386.19
• IUPAC Name: N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide
• SMILES: CC(=O)NC(C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C(C)C
• InChI: InChI=1S/C18H25F3N4O2/c1-12(2)16(23-13(3)26)17(27)25-8-4-7-24(9-10-25)15-6-5-14(11-22-15)18(19,20)21/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,23,26)
• InChIKey: GOVRKXXYTOCVDZ-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.42
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide?

The IUPAC name of N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide (CID 46692364) is N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide.

What is the SMILES notation for N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide?

The canonical SMILES for N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide is CC(=O)NC(C(=O)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C(C)C.

What is the InChIKey of N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide?

The InChIKey is GOVRKXXYTOCVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-12(2)16(23-13(3)26)17(27)25-8-4-7-24(9-10-25)15-6-5-14(11-22-15)18(19,20)21/h5-6,11-12,16H,4,7-10H2,1-3H3,(H,23,26).

What are the key properties of N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide?

N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide has a molecular weight of 386.42 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]butan-2-yl]acetamide is sourced from PubChem (CID 46692364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).